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Ti(SbO3)2

Alexandria ALEX

Alex-ID: agm097127399 · Space group: Cm (#8)

Basic Information

Formula
Ti(SbO3)2
Alex-ID
agm097127399
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.50
ų
Cell a
3.8698
Å
Cell b
3.9145
Å
Cell c
8.8392
Å
α angle
77.68
°
β angle
102.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(SbO3)2
Ti
1.00 · 11.1%
Sb
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-2.2799
eV/atom
Corrected total energy
-66.4076
eV
Raw total energy
-62.1938
eV

Electronic Structure

Indirect band gap
1.3608
eV
Direct band gap
1.8227
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2313_spg2

Decomposition

TiO2 SbO2

Computed at

2025-04-07 04:52:24

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097127399).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097127399
data_agm097127399
_cell_length_a     3.86983
_cell_length_b     3.91454
_cell_length_c     8.83916
_cell_angle_alpha  77.68409
_cell_angle_beta   102.63639
_cell_angle_gamma  89.99904
_cell_volume       127.49762
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.50680 0.70943 0.76314 1.00000
  Sb1 Sb 0.65887 0.04328 0.06803 1.00000
  Sb2 Sb 0.86519 0.57225 0.48048 1.00000
  O1 O 0.62778 0.56864 0.00529 1.00000
  O2 O 0.39224 0.74094 0.53443 1.00000
  O3 O 0.53442 0.15865 0.81876 1.00000
  O4 O 0.77446 0.99218 0.29923 1.00000
  O5 O 0.98066 0.70643 0.71129 1.00000
  O6 O 0.15958 0.00820 0.06934 1.00000
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